data_BTN # _chem_comp.id BTN _chem_comp.name BIOTIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2014-04-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 244.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal BTN C11 C11 C 0 1 N N N 32.564 18.139 14.071 5.089 -0.280 0.173 C11 BTN 1 BTN O11 O11 O 0 1 N N N 33.426 17.463 13.473 4.956 -1.473 0.030 O11 BTN 2 BTN O12 O12 O 0 1 N Y N 32.532 19.392 13.966 6.299 0.233 0.444 O12 BTN 3 BTN C10 C10 C 0 1 N N N 31.599 17.450 14.962 3.896 0.631 0.039 C10 BTN 4 BTN C9 C9 C 0 1 N N N 31.226 16.046 14.560 2.651 -0.200 -0.276 C9 BTN 5 BTN C8 C8 C 0 1 N N N 30.516 16.036 13.200 1.440 0.725 -0.412 C8 BTN 6 BTN C7 C7 C 0 1 N N N 30.016 14.626 12.822 0.196 -0.106 -0.727 C7 BTN 7 BTN C2 C2 C 0 1 N N S 29.208 14.551 11.545 -1.015 0.819 -0.863 C2 BTN 8 BTN S1 S1 S 0 1 N N N 27.511 15.228 11.703 -1.419 1.604 0.751 S1 BTN 9 BTN C6 C6 C 0 1 N N N 27.167 14.650 10.023 -3.205 1.827 0.371 C6 BTN 10 BTN C5 C5 C 0 1 N N R 27.736 13.248 9.974 -3.530 0.581 -0.476 C5 BTN 11 BTN N1 N1 N 0 1 N N N 26.885 12.181 10.497 -3.970 -0.507 0.412 N1 BTN 12 BTN C3 C3 C 0 1 N N N 27.458 11.546 11.529 -3.141 -1.549 0.271 C3 BTN 13 BTN O3 O3 O 0 1 N N N 26.977 10.602 12.205 -3.271 -2.589 0.888 O3 BTN 14 BTN N2 N2 N 0 1 N N N 28.648 12.121 11.821 -2.154 -1.343 -0.612 N2 BTN 15 BTN C4 C4 C 0 1 N N S 28.967 13.206 10.901 -2.289 0.010 -1.175 C4 BTN 16 BTN HO2 HO2 H 0 1 N Y N 33.233 19.680 13.393 7.034 -0.391 0.517 HO2 BTN 17 BTN H101 H101 H 0 0 N N N 32.040 17.407 15.969 3.745 1.171 0.974 H101 BTN 18 BTN H102 H102 H 0 0 N N N 30.677 18.050 14.990 4.071 1.343 -0.767 H102 BTN 19 BTN H91 H91 H 0 1 N N N 32.139 15.436 14.494 2.802 -0.740 -1.211 H91 BTN 20 BTN H92 H92 H 0 1 N N N 30.554 15.620 15.320 2.476 -0.912 0.530 H92 BTN 21 BTN H81 H81 H 0 1 N N N 29.655 16.719 13.243 1.289 1.265 0.523 H81 BTN 22 BTN H82 H82 H 0 1 N N N 31.220 16.382 12.429 1.616 1.437 -1.218 H82 BTN 23 BTN H71 H71 H 0 1 N N N 30.894 13.973 12.709 0.346 -0.646 -1.662 H71 BTN 24 BTN H72 H72 H 0 1 N N N 29.387 14.256 13.645 0.020 -0.818 0.079 H72 BTN 25 BTN H2 H2 H 0 1 N N N 29.696 15.198 10.801 -0.838 1.576 -1.627 H2 BTN 26 BTN H61 H61 H 0 1 N N N 26.084 14.636 9.832 -3.797 1.837 1.286 H61 BTN 27 BTN H62 H62 H 0 1 N N N 27.662 15.295 9.282 -3.367 2.738 -0.205 H62 BTN 28 BTN H5 H5 H 0 1 N N N 28.050 13.015 8.946 -4.307 0.812 -1.205 H5 BTN 29 BTN HN1 HN1 H 0 1 N N N 25.984 11.952 10.129 -4.738 -0.474 1.004 HN1 BTN 30 BTN HN2 HN2 H 0 1 N N N 29.237 11.836 12.577 -1.462 -1.982 -0.843 HN2 BTN 31 BTN H4 H4 H 0 1 N N N 29.848 12.935 10.301 -2.451 -0.038 -2.252 H4 BTN 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal BTN C11 O11 DOUB N N 1 BTN C11 O12 SING N N 2 BTN C11 C10 SING N N 3 BTN O12 HO2 SING N N 4 BTN C10 C9 SING N N 5 BTN C10 H101 SING N N 6 BTN C10 H102 SING N N 7 BTN C9 C8 SING N N 8 BTN C9 H91 SING N N 9 BTN C9 H92 SING N N 10 BTN C8 C7 SING N N 11 BTN C8 H81 SING N N 12 BTN C8 H82 SING N N 13 BTN C7 C2 SING N N 14 BTN C7 H71 SING N N 15 BTN C7 H72 SING N N 16 BTN C2 S1 SING N N 17 BTN C2 C4 SING N N 18 BTN C2 H2 SING N N 19 BTN S1 C6 SING N N 20 BTN C6 C5 SING N N 21 BTN C6 H61 SING N N 22 BTN C6 H62 SING N N 23 BTN C5 N1 SING N N 24 BTN C5 C4 SING N N 25 BTN C5 H5 SING N N 26 BTN N1 C3 SING N N 27 BTN N1 HN1 SING N N 28 BTN C3 O3 DOUB N N 29 BTN C3 N2 SING N N 30 BTN N2 C4 SING N N 31 BTN N2 HN2 SING N N 32 BTN C4 H4 SING N N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor BTN SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)O" BTN InChI InChI 1.03 "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" BTN InChIKey InChI 1.03 YBJHBAHKTGYVGT-ZKWXMUAHSA-N BTN SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12" BTN SMILES CACTVS 3.385 "OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12" BTN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2" BTN SMILES "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BTN "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" BTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTN "Create component" 1999-07-08 RCSB BTN "Modify descriptor" 2011-06-04 RCSB BTN "Modify leaving atom flag" 2014-04-29 RCSB #